(2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-propanamidopyrrolidine-2-carboxamide

• ChemBase ID: 827491
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC)C(=O)c1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)O)NC(=O)CC)CC
• InChI: InChI=1S/C19H27N3O4/c1-4-17(24)20-14-11-16(19(26)21(5-2)6-3)22(12-14)18(25)13-7-9-15(23)10-8-13/h7-10,14,16,23H,4-6,11-12H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: WROGQGHMRYYBQA-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-propanamidopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-propanamidopyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-(propionylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.450901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6817554
• LogD (pH = 7.4): 0.6454831
• Log P: 0.68223846
• Molar Refractivity: 98.4405 cm^3
• Polarizability: 37.589294 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.05
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6